GENERAL INFO

Title: Ethiofencarb_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384235
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H15NO2S
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C11 1.813036
S1 C6 1.822589
O2 C14 1.358309
O2 C7 1.380782
O3 C14 1.214646
N4 H27 1.007815
N4 C14 1.333380
N4 C15 1.444246
C5 C8 1.392973
C5 C6 1.497567
C5 C7 1.392150
C6 H16 1.091649
C6 H17 1.089869
C7 C9 1.383955
C8 H18 1.083245
C8 C10 1.387598
C9 C12 1.387399
C9 H19 1.082717
C10 H22 1.081799
C10 C12 1.386954
C11 H20 1.091378
C11 H21 1.091328
C11 C13 1.514896
C12 H23 1.081782
C13 H25 1.090336
C13 H24 1.089746
C13 H26 1.091431
C15 H30 1.091002
C15 H28 1.085918
C15 H29 1.088110

Solvation input

CPCM Dielectric -0.03136744Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1031.70947270 Eh
Nuclear Repulsion 1152.90853789 Eh
Electronic Energy -2184.61801059 Eh
One Electron Energy -3702.53205128 Eh
Two Electron Energy 1517.91404068 Eh
Potential Energy -2059.93271903 Eh
Kinetic Energy 1028.22324633 Eh
Virial Ratio 2.00339053
Dispersion correction -0.014022028 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.54515 1.32833 -0.21683
y 6.90677 -6.85580 0.05098
z 4.24757 -5.29812 -1.05054
μ [Debye] 2.72963

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1031.7094727 Eh
Final Single Point Energy -1031.72349473
CPCM Dielectric -0.03136744 Eh
Nuclear Repulsion 1152.90853789 Eh
Dispersion correction -0.014022028 Eh

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